methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate

C16H18O8 — CID 11371155

IUPACmethyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate
SMILESCOC(=O)[C@@]1(O)O[C@H]2C[C@@]13C(=CC(=O)[C@@H]3C)[C@]1(C)COC(=O)[C@]21O
InChIInChI=1S/C16H18O8/c1-7-8(17)4-9-13(2)6-23-11(18)15(13,20)10-5-14(7,9)16(21,24-10)12(19)22-3/h4,7,10,20-21H,5-6H2,1-3H3/t7-,10-,13-,14+,15+,16+/m0/s1
InChIKeyRVLZTXZDKYFFMN-HPLFOPAVSA-N
MW338.31 g/mol
LogP-0.92
Rot. Bonds1

About methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate

methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate (PubChem CID 11371155) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate
PubChem CID11371155
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Namemethyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate
SMILESCOC(=O)[C@@]1(O)O[C@H]2C[C@@]13C(=CC(=O)[C@@H]3C)[C@]1(C)COC(=O)[C@]21O
InChIInChI=1S/C16H18O8/c1-7-8(17)4-9-13(2)6-23-11(18)15(13,20)10-5-14(7,9)16(21,24-10)12(19)22-3/h4,7,10,20-21H,5-6H2,1-3H3/t7-,10-,13-,14+,15+,16+/m0/s1
InChIKeyRVLZTXZDKYFFMN-HPLFOPAVSA-N
XLogP-0.92
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate with MolForge

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Related Compounds

(1R,2S,11R,14R)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 163186509
(1S,2S,6R,10R,11S,14S)-10,14-dihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
CID 162850580
(1S,2S,3S,6R,10R,11S,14R)-3,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-9,13-dione
CID 162998638
dimethyl (3aS,6aR)-2,2-dimethyl-4-oxo-6H-furo[3,4-d][1,3]dioxole-3a,6a-dicarboxylate
CID 139039810
methyl (1S,2S,3S,5R,6R,7R,8R,11R)-3,5,7,11-tetrahydroxy-2-methyl-2',10-dioxospiro[9-oxatricyclo[6.3.1.01,5]dodecane-6,3'-oxetane]-7-carboxylate
CID 25243169
methyl (1R,5R)-5-chloro-1-hydroxy-4-oxo-2-prop-1-enylcyclopent-2-ene-1-carboxylate
CID 162955570
(1S,2S,6S,7R,9S,15S)-15-hydroxy-2,6,9-trimethyl-4,8,13-trioxapentacyclo[7.4.2.01,10.02,6.07,10]pentadecane-5,12-dione
CID 58682004
methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
CID 10912517
methyl (6R,8aS)-6-hydroxy-2,3-dimethoxy-2,3-dimethyl-8-oxo-4a,5,7,8a-tetrahydrobenzo[b][1,4]dioxine-6-carboxylate
CID 6612753
methyl (1R,2R,6S,7S,11S)-4,11-dimethyl-3,5,8-trioxo-13-oxa-4,9-diazatetracyclo[5.5.1.01,9.02,6]tridecane-7-carboxylate
CID 10518852
methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 155892487
trimethyl (1S,6aR)-2-oxo-1,4,6,6a-tetrahydropentalene-1,5,5-tricarboxylate
CID 100968315

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate?
The IUPAC name of methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate (CID 11371155) is methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate?
The canonical SMILES for methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate is COC(=O)[C@@]1(O)O[C@H]2C[C@@]13C(=CC(=O)[C@@H]3C)[C@]1(C)COC(=O)[C@]21O.
What is the InChIKey of methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate?
The InChIKey is RVLZTXZDKYFFMN-HPLFOPAVSA-N. The full InChI is InChI=1S/C16H18O8/c1-7-8(17)4-9-13(2)6-23-11(18)15(13,20)10-5-14(7,9)16(21,24-10)12(19)22-3/h4,7,10,20-21H,5-6H2,1-3H3/t7-,10-,13-,14+,15+,16+/m0/s1.
What are the key properties of methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate?
methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate has a molecular weight of 338.31 g/mol, XLogP of -0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R,10R,11S,13S)-10,13-dihydroxy-2,6-dimethyl-3,9-dioxo-8,12-dioxatetracyclo[9.2.1.01,5.06,10]tetradec-4-ene-13-carboxylate is sourced from PubChem (CID 11371155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).